E3Docker 2.0

BDBM50619864

E3L063518

Internal ID: BDB063518

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB063518/BDB063518.sdf

Basic Properties

Compound ID

E3L063518

Internal ID

BDB063518

Molecular formula

C30H40O13

Molecular weight

608.637000

Exact mass

608.246891

XLogP

1.3337

TPSA

173.4900

HBA / HBD

13 / 1

Rotatable bonds

Heavy atoms / rings

43 / 4

Activity summary

Kd unknown 6200.00000000 nM
1 activity record(s) imported

InChIKey

IVRVGVQSPVDTML-DUHBHEDDSA-N

SMILES

CCOCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C\1

Aliases

BDBM50619864 (preferred) BDBM50619864 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q14145	KEAP1;INRF2;KIAA0132;KLHL19 Kelch-like ECH-associated protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50619864	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50619864	Open	-	10.1016/j.ejmech.2022.114948 PMID: 36446206

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C\1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063518/BDB063518.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063518/BDB063518.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063518/BDB063518.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063518/BDB063518.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063518/BDB063518.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50619864	Kd	6200 nM	Low	DOI: 10.1016/j.ejmech.2022.114948 PMID: 36446206	1